5-chloro-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one

C15H18ClN3O3S — CID 5469

💊View drug profile → tiaramide
IUPAC5-chloro-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one
SMILESO=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCN(CCO)CC1
InChIInChI=1S/C15H18ClN3O3S/c16-11-1-2-13-12(9-11)19(15(22)23-13)10-14(21)18-5-3-17(4-6-18)7-8-20/h1-2,9,20H,3-8,10H2
InChIKeyHTJXMOGUGMSZOG-UHFFFAOYSA-N
MW355.85 g/mol
LogP0.85
Rot. Bonds4

About 5-chloro-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one

5-chloro-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one (PubChem CID 5469) has the molecular formula C15H18ClN3O3S and a molecular weight of 355.85 g/mol. Its IUPAC name is 5-chloro-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name5-chloro-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one
PubChem CID5469
Molecular FormulaC15H18ClN3O3S
Molecular Weight355.85 g/mol
Exact Mass355.08
IUPAC Name5-chloro-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one
SMILESO=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCN(CCO)CC1
InChIInChI=1S/C15H18ClN3O3S/c16-11-1-2-13-12(9-11)19(15(22)23-13)10-14(21)18-5-3-17(4-6-18)7-8-20/h1-2,9,20H,3-8,10H2
InChIKeyHTJXMOGUGMSZOG-UHFFFAOYSA-N
XLogP0.85
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.85
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Tiaramide Hydrochloride
CID 443949
1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-N-phenylpiperidine-4-carboxamide
CID 44271377
3-[4-[4-(3-Chlorophenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one
CID 118713592
3-[2-(Azepan-1-yl)ethyl]-5-chloro-1,3-benzothiazol-2-one
CID 155528147
2-Benzothiazolinone, 5-chloro-3-(4-methylpiperazin-1-yl)carbonylmethyl-
CID 36417
5-Chloro-3-(2-oxo-2-(1-piperazinyl)ethyl)-2(3H)-benzothiazolone
CID 169502
Ketone, 2-chlorophenothiazin-10-yl (4-(2-hydroxyethyl)-1-piperazinyl)methyl, dihydrochloride
CID 34638
Nta 208
CID 36156
5-Chloro-3-(2-hydroxy-2-iminoethyl)-2-oxo-3-(2-oxopropyl)-2,3-dihydro-1,3-benzothiazol-3-ium
CID 214528
3-[2-(morpholin-4-yl)-2-oxoethyl]-1,3-benzothiazol-2(3H)-one
CID 800208
1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 44271206
2-[[1-[2-(5-Chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperidine-4-carbonyl]amino]ethyl hydrogen sulfate
CID 44271222

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one?
The IUPAC name of 5-chloro-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one (CID 5469) is 5-chloro-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 5-chloro-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 5-chloro-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one is O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCN(CCO)CC1.
What is the InChIKey of 5-chloro-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one?
The InChIKey is HTJXMOGUGMSZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O3S/c16-11-1-2-13-12(9-11)19(15(22)23-13)10-14(21)18-5-3-17(4-6-18)7-8-20/h1-2,9,20H,3-8,10H2.
What are the key properties of 5-chloro-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one?
5-chloro-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one has a molecular weight of 355.85 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 5469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).